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Artículo
Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)
(AIP Publishing, 2002-01)
The interaction of Pd with the Al-terminated α-Al2O3(0001) surface has been investigated using an embedded cluster model and periodic-supercell approaches. Furthermore, several treatments of electronic exchange and correlation ...
Artículo
Combination of XANES spectroscopy and molecular dynamics to probe the local structure in disordered systems
(American Physical Society, 2001)
Individual configurations obtained from molecular dynamics have been combined with the computation of x-ray absorption near-edge structure (XANES) spectra to obtain a theoretical estimation of the spectrum corresponding ...